5-benzyl-5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 319714
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(cc(cc2)C)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C24H29N3O2/c1-17-8-9-20(18(2)14-17)16-27-12-10-21(11-13-27)24(22(28)25-23(29)26-24)15-19-6-4-3-5-7-19/h3-9,14,21H,10-13,15-16H2,1-2H3,(H2,25,26,28,29)
• InChIKey: JCMVUDBQJWFCCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(2,4-dimethylbenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.237938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88378364
• LogD (pH = 7.4): 2.471278
• Log P: 3.8158872
• 摩尔折射率: 115.0878 cm^3
• 极化性: 44.354294 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.17
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5